Molecule card · MolClass #50725
17503768
17503768: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17503768Mitochondrial Fusion · compound_name
- MolClass ID
- 50725
- InChIKey
- RGPKBTUJNWWAHD-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(nc1SCc2ccc(c(c2)Cl)Cl)c3cccnc3
- Standard InChI
- InChI=1S/C18H11Cl2N3S/c19-15-5-3-12(8-16(15)20)11-24-18-13(9-21)4-6-17(23-18)14-2-1-7-22-10-14/h1-8,10H,11H2
- Stored Murcko scaffold
- n1cccc(c1)-c2nc(SCc3ccccc3)ccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.79
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17503768